methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate

C17H18N2O3 — CID 3051725

IUPACmethyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate
SMILESCOC(=O)CN1C(=O)Cn2c3c(c4cccc1c42)CCCC3
InChIInChI=1S/C17H18N2O3/c1-22-16(21)10-18-14-8-4-6-12-11-5-2-3-7-13(11)19(17(12)14)9-15(18)20/h4,6,8H,2-3,5,7,9-10H2,1H3
InChIKeyROFBDYSYIDEDLO-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.04
Rot. Bonds2

About methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate

methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate (PubChem CID 3051725) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate
PubChem CID3051725
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate
SMILESCOC(=O)CN1C(=O)Cn2c3c(c4cccc1c42)CCCC3
InChIInChI=1S/C17H18N2O3/c1-22-16(21)10-18-14-8-4-6-12-11-5-2-3-7-13(11)19(17(12)14)9-15(18)20/h4,6,8H,2-3,5,7,9-10H2,1H3
InChIKeyROFBDYSYIDEDLO-UHFFFAOYSA-N
XLogP2.04
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate (CID 3051725) is methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate is COC(=O)CN1C(=O)Cn2c3c(c4cccc1c42)CCCC3.
What is the InChIKey of methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate?
The InChIKey is ROFBDYSYIDEDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-22-16(21)10-18-14-8-4-6-12-11-5-2-3-7-13(11)19(17(12)14)9-15(18)20/h4,6,8H,2-3,5,7,9-10H2,1H3.
What are the key properties of methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate?
methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate has a molecular weight of 298.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate is sourced from PubChem (CID 3051725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).